[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol

C9H13NO4S — CID 115038261

IUPAC[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol
SMILESO=S1(=O)CCC(c2cnc(CO)o2)CC1
InChIInChI=1S/C9H13NO4S/c11-6-9-10-5-8(14-9)7-1-3-15(12,13)4-2-7/h5,7,11H,1-4,6H2
InChIKeyLLCIRCDQIAYVOE-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.46
Rot. Bonds2

About [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol

[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol (PubChem CID 115038261) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol
PubChem CID115038261
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol
SMILESO=S1(=O)CCC(c2cnc(CO)o2)CC1
InChIInChI=1S/C9H13NO4S/c11-6-9-10-5-8(14-9)7-1-3-15(12,13)4-2-7/h5,7,11H,1-4,6H2
InChIKeyLLCIRCDQIAYVOE-UHFFFAOYSA-N
XLogP0.46
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol?
The IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol (CID 115038261) is [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol.
What is the SMILES notation for [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol?
The canonical SMILES for [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol is O=S1(=O)CCC(c2cnc(CO)o2)CC1.
What is the InChIKey of [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol?
The InChIKey is LLCIRCDQIAYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-6-9-10-5-8(14-9)7-1-3-15(12,13)4-2-7/h5,7,11H,1-4,6H2.
What are the key properties of [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol?
[5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol has a molecular weight of 231.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothian-4-yl)-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 115038261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).